4-fluoro-5-methyl-1,2-benzothiazol-3-one

C8H6FNOS — CID 165472690

IUPAC4-fluoro-5-methyl-1,2-benzothiazol-3-one
SMILESCc1ccc2s[nH]c(=O)c2c1F
InChIInChI=1S/C8H6FNOS/c1-4-2-3-5-6(7(4)9)8(11)10-12-5/h2-3H,1H3,(H,10,11)
InChIKeyNWOKSIZUFBTRBQ-UHFFFAOYSA-N
MW183.21 g/mol
LogP2.04
Rot. Bonds

About 4-fluoro-5-methyl-1,2-benzothiazol-3-one

4-fluoro-5-methyl-1,2-benzothiazol-3-one (PubChem CID 165472690) has the molecular formula C8H6FNOS and a molecular weight of 183.21 g/mol. Its IUPAC name is 4-fluoro-5-methyl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name4-fluoro-5-methyl-1,2-benzothiazol-3-one
PubChem CID165472690
Molecular FormulaC8H6FNOS
Molecular Weight183.21 g/mol
Exact Mass183.02
IUPAC Name4-fluoro-5-methyl-1,2-benzothiazol-3-one
SMILESCc1ccc2s[nH]c(=O)c2c1F
InChIInChI=1S/C8H6FNOS/c1-4-2-3-5-6(7(4)9)8(11)10-12-5/h2-3H,1H3,(H,10,11)
InChIKeyNWOKSIZUFBTRBQ-UHFFFAOYSA-N
XLogP2.04
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methyl-1,2-benzothiazol-3-one?
The IUPAC name of 4-fluoro-5-methyl-1,2-benzothiazol-3-one (CID 165472690) is 4-fluoro-5-methyl-1,2-benzothiazol-3-one.
What is the SMILES notation for 4-fluoro-5-methyl-1,2-benzothiazol-3-one?
The canonical SMILES for 4-fluoro-5-methyl-1,2-benzothiazol-3-one is Cc1ccc2s[nH]c(=O)c2c1F.
What is the InChIKey of 4-fluoro-5-methyl-1,2-benzothiazol-3-one?
The InChIKey is NWOKSIZUFBTRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNOS/c1-4-2-3-5-6(7(4)9)8(11)10-12-5/h2-3H,1H3,(H,10,11).
What are the key properties of 4-fluoro-5-methyl-1,2-benzothiazol-3-one?
4-fluoro-5-methyl-1,2-benzothiazol-3-one has a molecular weight of 183.21 g/mol, XLogP of 2.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methyl-1,2-benzothiazol-3-one is sourced from PubChem (CID 165472690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).